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419534-31-9 molecular structure
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(2E,4E,6Z,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

ChemBase ID: 159523
Molecular Formular: C21H26O3
Molecular Mass: 326.42934
Monoisotopic Mass: 326.18819469
SMILES and InChIs

SMILES:
c1(c(cc(c(c1C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)C)OC)C
Canonical SMILES:
COc1cc(C)c(c(c1C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
InChI:
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8-,15-12+
InChIKey:
IHUNBGSDBOWDMA-CJJRUFRZSA-N

Cite this record

CBID:159523 http://www.chembase.cn/molecule-159523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E,6Z,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
IUPAC Traditional name
(2E,4E,6Z,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Synonyms
(2E,4E,6Z,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic Acid
9-cis Acitretin
CAS Number
419534-31-9
PubChem SID
162253658
PubChem CID
29971118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A189910 external link Add to cart
PubChem 29971118 external link
Data Source Data ID Price
TRC
A189910 external link Add to cart Please log in.
Data Source Data ID
PubChem 29971118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.011076  H Acceptors
H Donor LogD (pH = 5.5) 4.976502 
LogD (pH = 7.4) 3.2266924  Log P 5.5870485 
Molar Refractivity 104.1665 cm3 Polarizability 38.030373 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A189910 external link
A geometrical isomer of Acitretin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Geiger, J., et al.: Dermatologica, 176, 182 (1988)
  • • Blanchet-Bardon, C., et al.: J. Am. Acad. Dermatol., 24, 982 (1988)
  • • Suzuki, T., et al.: J. Nutr. Sci. Vitaminol., 44, 729 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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